Pol Febrer Calabozo
Pol Febrer Calabozo
Function signatures with typehints in the documentation can become very hard to read:  I been playing with some CSS, and it is possible to have each...
I would like to propose to rewrite sisl CLIs with [typer](https://typer.tiangolo.com/) instead of argparse. **Why?** Because: 1. It autogenerates CLIs for functions using typehints. This has several advantages: - We...
I found this project called `cupy`: https://cupy.dev/ that mimicks exactly the APIs of both `numpy` and `scipy`, but does the computations on GPU. It seems to already have gained some...
While working on https://github.com/zerothi/sisl/pull/496, I'm playing with the idea of a sparse 4D grid. I realized that I need some of the useful methods of `Grid` related to the division...
### Your question: For a fortran package that is already in `conda-forge`, I want to provide an easy way to get all the environment required to build the package. The...
- [ ] Closes #744 - [ ] Added tests for new/changed functions? - [ ] Ran `isort .` and `black .` [24.2.0] at top-level - [ ] Documentation for...
Here in `Geometry.translate2uc`, `nsc` is used to understand which axes to translate: https://github.com/zerothi/sisl/blob/8d6da596972b77451376b5492c42ba490f1bec2c/src/sisl/_core/geometry.py#L1741 I think it should check for periodic boundary conditions instead, no?
E.g. in the case of `Geometry` there are implementations to convert from/to ASE atoms. So with a simple wrapper it should be easy to support: ```python import ase import sisl...
Adds a method to retrieve the trace of the matrix multiplication of a matrix with its overlap. E.g. to get the total number of electrons from the DM or the...
Since #340, there was the discussion of how to make the API for multiple plots as convenient as possible. This PR attempts to solve it. In `nodify`, I introduced the...